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Pr6TlHg

Alexandria ALEX

Alex-ID: agm005770010 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr6TlHg
Alex-ID
agm005770010
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
263.70
ų
Cell a
5.3217
Å
Cell b
5.3217
Å
Cell c
10.0417
Å
α angle
74.63
°
β angle
74.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6TlHg
Pr
6.00 · 75.0%
Tl
1.00 · 12.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.1914
eV/atom
Corrected total energy
-32.9619
eV
Raw total energy
-32.9619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Pr2Hg Pr5Tl3 Pr

Computed at

2023-07-25 01:45:58.561800

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005770010).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005770010
data_agm005770010
_cell_length_a     5.32170
_cell_length_b     5.32175
_cell_length_c     10.04171
_cell_angle_alpha  74.63498
_cell_angle_beta   74.65675
_cell_angle_gamma  90.00038
_cell_volume       263.69729
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.74962 0.74960 0.50072 1.00000
  Pr2 Pr 0.61160 0.11171 0.77656 1.00000
  Pr3 Pr 0.11172 0.61171 0.77656 1.00000
  Pr4 Pr 0.38840 0.88829 0.22344 1.00000
  Pr5 Pr 0.25038 0.25040 0.49928 1.00000
  Pr6 Pr 0.88828 0.38829 0.22344 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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